N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide

C23H23N3O2S — CID 71955366

About N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide

N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 71955366) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 71955366
• Molecular Formula: C23H23N3O2S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.15
• IUPAC Name: N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
• SMILES: Cc1cccc(CN2CCCN(c3ccc(NC(=O)c4cccs4)cc3)C2=O)c1
• InChI: InChI=1S/C23H23N3O2S/c1-17-5-2-6-18(15-17)16-25-12-4-13-26(23(25)28)20-10-8-19(9-11-20)24-22(27)21-7-3-14-29-21/h2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,24,27)
• InChIKey: OUDVTRQOVBSESJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (CID 71955366) is N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is Cc1cccc(CN2CCCN(c3ccc(NC(=O)c4cccs4)cc3)C2=O)c1.

What is the InChIKey of N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

The InChIKey is OUDVTRQOVBSESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-17-5-2-6-18(15-17)16-25-12-4-13-26(23(25)28)20-10-8-19(9-11-20)24-22(27)21-7-3-14-29-21/h2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,24,27).

What are the key properties of N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 71955366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).